3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 628087
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: n1c(noc1CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N4O5/c29-20(25-14-22-26-23(28-33-22)17-4-2-1-3-5-17)8-10-24(11-9-21(30)27-24)13-16-6-7-18-19(12-16)32-15-31-18/h1-7,12H,8-11,13-15H2,(H,25,29)(H,27,30)
• InChIKey: HHXBPDXBVLBXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.583528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4919226
• LogD (pH = 7.4): 2.4919202
• Log P: 2.4919229
• 摩尔折射率: 129.1769 cm^3
• 极化性: 46.069332 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.7
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8